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#include "catch.hpp"
#include "fixture.h"
TEST_CASE("Basis", "[basis]") {
std::stringstream sstr;
sstr << "2\n\nO 0 0 0\nO 0 0 1.5";
auto atoms = libint2::read_dotxyz(sstr);
auto test = [&atoms](const char* name) {
libint2::BasisSet bs;
REQUIRE_NOTHROW(bs = libint2::BasisSet(
name, atoms));
std::cout << "name=" << name << std::endl;
REQUIRE(bs.nbf() > 0);
};
for(auto&& bs_name : {"3-21g",
"6-311g**",
"6-31g",
"6-31g*",
"6-31g**",
"ano-rcc",
"aug-cc-pv5z-cabs",
"aug-cc-pvdz-cabs",
"aug-cc-pvqz-cabs",
"aug-cc-pvtz-cabs",
"augmentation-cc-pv5z",
"augmentation-cc-pv5z-jkfit",
"augmentation-cc-pv5z-ri",
"augmentation-cc-pv6z",
"augmentation-cc-pv6z-ri",
"augmentation-cc-pvdz",
"augmentation-cc-pvdz-jkfit",
"augmentation-cc-pvdz-ri",
"augmentation-cc-pvqz",
"augmentation-cc-pvqz-jkfit",
"augmentation-cc-pvqz-ri",
"augmentation-cc-pvtz",
"augmentation-cc-pvtz-jkfit",
"augmentation-cc-pvtz-ri",
"cc-pv5z",
"cc-pv5z-jkfit",
"cc-pv5z-ri",
"cc-pv6z",
"cc-pv6z-ri",
"cc-pvdz",
"cc-pvdz-f12",
"cc-pvdz-f12-cabs",
"cc-pvdz-jkfit",
"cc-pvdz-ri",
"cc-pvqz",
"cc-pvqz-f12",
"cc-pvqz-f12-cabs",
"cc-pvqz-jkfit",
"cc-pvqz-ri",
"cc-pvtz",
"cc-pvtz-f12",
"cc-pvtz-f12-cabs",
"cc-pvtz-jkfit",
"cc-pvtz-ri",
"def2-qzvp",
"def2-qzvp-c",
"def2-qzvp-j",
"def2-qzvp-jk",
"def2-qzvpd",
"def2-qzvpp",
"def2-qzvpp-c",
"def2-qzvpp-j",
"def2-qzvpp-jk",
"def2-qzvppd",
"def2-qzvppd-c",
"def2-sv",
"def2-sv(p)",
"def2-sv(p)-c",
"def2-sv(p)-j",
"def2-sv(p)-jk",
"def2-svp",
"def2-svp-c",
"def2-svp-j",
"def2-svp-jk",
"def2-svpd",
"def2-svpd-c",
"def2-tzvp",
"def2-tzvp-c",
"def2-tzvp-j",
"def2-tzvp-jk",
"def2-tzvpd",
"def2-tzvpd-c",
"def2-tzvpp",
"def2-tzvpp-c",
"def2-tzvpp-j",
"def2-tzvpp-jk",
"def2-tzvppd",
"def2-tzvppd-c",
"mini",
"sto-3g",
"sto-6g"})
test(bs_name);
}
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